3-[4,15-dioxo-2,2-bis[[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propoxy]methyl]hexadecoxy]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide

C42H67F9N6O11 — CID 160671517

IUPAC3-[4,15-dioxo-2,2-bis[[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propoxy]methyl]hexadecoxy]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide
SMILESCC(=O)CCCCCCCCCCC(=O)CC(COCCC(=O)NCCCNC(=O)C(F)(F)F)(COCCC(=O)NCCCNC(=O)C(F)(F)F)COCCC(=O)NCCCNC(=O)C(F)(F)F
InChIInChI=1S/C42H67F9N6O11/c1-31(58)13-8-6-4-2-3-5-7-9-14-32(59)27-39(28-66-24-15-33(60)52-18-10-21-55-36(63)40(43,44)45,29-67-25-16-34(61)53-19-11-22-56-37(64)41(46,47)48)30-68-26-17-35(62)54-20-12-23-57-38(65)42(49,50)51/h2-30H2,1H3,(H,52,60)(H,53,61)(H,54,62)(H,55,63)(H,56,64)(H,57,65)
InChIKeyOBDYUUYBQMCGET-UHFFFAOYSA-N
MW1003.01 g/mol
LogP4.20
Rot. Bonds40

About 3-[4,15-dioxo-2,2-bis[[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propoxy]methyl]hexadecoxy]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide

3-[4,15-dioxo-2,2-bis[[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propoxy]methyl]hexadecoxy]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide (PubChem CID 160671517) has the molecular formula C42H67F9N6O11 and a molecular weight of 1003.01 g/mol. Its IUPAC name is 3-[4,15-dioxo-2,2-bis[[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propoxy]methyl]hexadecoxy]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide.

Molecular Properties

Compound Name3-[4,15-dioxo-2,2-bis[[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propoxy]methyl]hexadecoxy]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide
PubChem CID160671517
Molecular FormulaC42H67F9N6O11
Molecular Weight1003.01 g/mol
Exact Mass1002.47
IUPAC Name3-[4,15-dioxo-2,2-bis[[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propoxy]methyl]hexadecoxy]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide
SMILESCC(=O)CCCCCCCCCCC(=O)CC(COCCC(=O)NCCCNC(=O)C(F)(F)F)(COCCC(=O)NCCCNC(=O)C(F)(F)F)COCCC(=O)NCCCNC(=O)C(F)(F)F
InChIInChI=1S/C42H67F9N6O11/c1-31(58)13-8-6-4-2-3-5-7-9-14-32(59)27-39(28-66-24-15-33(60)52-18-10-21-55-36(63)40(43,44)45,29-67-25-16-34(61)53-19-11-22-56-37(64)41(46,47)48)30-68-26-17-35(62)54-20-12-23-57-38(65)42(49,50)51/h2-30H2,1H3,(H,52,60)(H,53,61)(H,54,62)(H,55,63)(H,56,64)(H,57,65)
InChIKeyOBDYUUYBQMCGET-UHFFFAOYSA-N
XLogP4.20
TPSA236.43 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds40
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.01
LogP ≤ 54.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4,15-dioxo-2,2-bis[[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propoxy]methyl]hexadecoxy]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-3-(3,12-dioxotridecoxy)-2-methylpropoxy]propanoylamino]octanoic acid
CID 157167737
N-[3-[3-[2-[(3,9-dioxo-13-propan-2-yloxytridecoxy)methyl]-16,16-dimethyl-4,15-dioxo-2-[(9-oxo-13-propan-2-yloxytridecoxy)methyl]heptadecoxy]propanoylamino]propyl]-5-propan-2-yloxypentanamide
CID 167663213
N-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propyl]-6-oxoheptanamide
CID 142462796
N-(3-aminopropyl)-3-[2-methyl-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]propanamide
CID 146262899
N-[1-[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[5,5-bis(6-methoxyhexoxymethyl)-6-(6-methoxy-3-oxohexoxy)-3-oxohexoxy]ethylamino]-3-oxopropoxy]methyl]-3-[3-[2-[6-(6-methoxy-3-oxohexoxy)-5,5-bis[(6-methoxy-3-oxohexoxy)methyl]-3-oxohexoxy]ethylamino]-3-oxopropoxy]propan-2-yl]-3-propoxypropanamide
CID 158419828
[(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-(7-aminoheptyl)oxan-2-yl]methyl acetate;[(2R,3R,4R,5S)-5-acetamido-3,4-diacetyloxy-6-[6-[3-[3-[2,2-bis[[3-[3-[6-[(3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]hexanoylamino]propylamino]-3-oxopropoxy]methyl]-9-amino-4-oxononoxy]propanoylamino]propylamino]-6-oxohexyl]oxan-2-yl]methyl acetate
CID 158940527
2-[2-oxo-2-[3-[2-[2-[3-(18-oxononadecanoylamino)propoxy]ethoxy]ethoxy]propylamino]ethoxy]acetic acid
CID 122413582
8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-2-(3,12-dioxotridecoxymethyl)butoxy]propanoylamino]octanoic acid;8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-3-(3,12-dioxotridecoxy)-2-methylpropoxy]propanoylamino]octanoic acid;8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-3-(3,12-dioxotridecoxy)propoxy]propanoylamino]octanoic acid;8-[3-[2-[2-[4-oxo-6-[3-[3-oxo-3-[2-[2-[2-[3-oxo-3-(8-oxononylamino)propoxy]ethoxy]ethoxy]ethylamino]propoxy]propoxy]hexoxy]ethoxy]ethoxy]propanoylamino]octanoic acid
CID 161131296
hexakis(17-[2-(4-oxohexoxy)ethoxy]heptadecane-2,15-dione);pentakis(15-[2-(4-oxohexoxy)ethoxy]pentadecane-2,13-dione);10-oxo-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]dodecanamide
CID 157129322
5-oxo-N-[3-[2-[2-[3-(pentanoylamino)propoxy]ethoxy]ethoxy]propyl]hexanamide
CID 129222312
4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 43354992
N-(3-bromopropyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208692

Frequently Asked Questions

What is the IUPAC name of 3-[4,15-dioxo-2,2-bis[[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propoxy]methyl]hexadecoxy]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide?
The IUPAC name of 3-[4,15-dioxo-2,2-bis[[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propoxy]methyl]hexadecoxy]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide (CID 160671517) is 3-[4,15-dioxo-2,2-bis[[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propoxy]methyl]hexadecoxy]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide.
What is the SMILES notation for 3-[4,15-dioxo-2,2-bis[[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propoxy]methyl]hexadecoxy]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide?
The canonical SMILES for 3-[4,15-dioxo-2,2-bis[[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propoxy]methyl]hexadecoxy]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide is CC(=O)CCCCCCCCCCC(=O)CC(COCCC(=O)NCCCNC(=O)C(F)(F)F)(COCCC(=O)NCCCNC(=O)C(F)(F)F)COCCC(=O)NCCCNC(=O)C(F)(F)F.
What is the InChIKey of 3-[4,15-dioxo-2,2-bis[[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propoxy]methyl]hexadecoxy]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide?
The InChIKey is OBDYUUYBQMCGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H67F9N6O11/c1-31(58)13-8-6-4-2-3-5-7-9-14-32(59)27-39(28-66-24-15-33(60)52-18-10-21-55-36(63)40(43,44)45,29-67-25-16-34(61)53-19-11-22-56-37(64)41(46,47)48)30-68-26-17-35(62)54-20-12-23-57-38(65)42(49,50)51/h2-30H2,1H3,(H,52,60)(H,53,61)(H,54,62)(H,55,63)(H,56,64)(H,57,65).
What are the key properties of 3-[4,15-dioxo-2,2-bis[[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propoxy]methyl]hexadecoxy]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide?
3-[4,15-dioxo-2,2-bis[[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propoxy]methyl]hexadecoxy]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide has a molecular weight of 1003.01 g/mol, XLogP of 4.20, 40 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,15-dioxo-2,2-bis[[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propoxy]methyl]hexadecoxy]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide is sourced from PubChem (CID 160671517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).